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Threshold displacement energy and damage function in graphite from molecular dynamics

McKenna, A, Trevethan, Thomas, Latham, C, Young, P and Heggie, M (2015) Threshold displacement energy and damage function in graphite from molecular dynamics Carbon, 99. pp. 71-78.

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Abstract

The environment dependent interatomic potential (EDIP) including Ziegler–Biersack–Littermark (ZBL) interactions for close encounters is applied to cascades starting from a host atom and from an interstitial atom. We find the room temperature displacement threshold to be 25 eV, increasing to 30 eV at 900 K. The latter correlates well with the measured threshold for vacancy production. Additionally, divacancy production is found to occur, including interlayer divacancies from around 60 eV. The data suggest a new, continuous damage function applies, where the threshold region depends on the square root of the primary knock-on atom (PKA) energy in excess of the threshold, evolving to a linear dependence on PKA energy.

Item Type: Article
Divisions : Faculty of Engineering and Physical Sciences > Chemistry
Authors :
NameEmailORCID
McKenna, A
Trevethan, Thomast.trevethan@surrey.ac.uk
Latham, C
Young, P
Heggie, M
Date : 22 November 2015
Funders : EPSRC
Identification Number : 10.1016/j.carbon.2015.11.040
Copyright Disclaimer : © 2015 The Authors. Published by Elsevier Ltd. This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/)
Depositing User : Melanie Hughes
Date Deposited : 28 Feb 2018 12:11
Last Modified : 28 Feb 2018 12:11
URI: http://epubs.surrey.ac.uk/id/eprint/845917

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